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BioLiP

PDB CCD ID: R0C
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N7 O2 S
InChI: InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1
InChIKey: KLQLQDLJJUAEGT-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CO[C@@H](c1ccccc1)C(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4cccnn4
OpenEye OEToolkits 3.1.0.0COC(c1ccccc1)C(=O)Nc2nnc(s2)NC3CCN(C3)c4cccnn4
CACTVS 3.385CO[CH](C(=O)Nc1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4
CACTVS 3.385CO[C@H](C(=O)Nc1sc(N[C@@H]2CCN(C2)c3cccnn3)nn1)c4ccccc4
Name:(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
ChEMBL: CHEMBL4437106
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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